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Technology Today - Spectral Identification Advances with 2021 Software

Technology Today

Wiley, which works in research and education, has announced the 2021 release of its KnowItAll and ChemWindow software and spectral databases. This release includes patent pending technology that accelerates mass spectral (MS) analysis, equipping users with insights that may lead to more accurate identification of compounds. 

In this release, Wiley expanded KnowItAll's IR and Raman capabilities with feature updates that accelerate MS analysis of unknown compounds, including new algorithms, additional file import/export filters, and new options to analyze mass spectra, including MS mixture analysis.

A major highlight in the release is the new MS Adaptive Search technology (patent pending). When matching an unknown spectrum against a reference, this technology finds matches that are similar to the unknown but have additional or missing selective fragment(s). It then suggests what might be causing the differences, where possible.

"When matching your spectrum against a library of reference spectra users cannot always get an exact match," said Graeme Whitley, Product Director of Wiley Science Solutions. He added, "When that happens, Adaptive Search provides practitioners tremendous insights about structural possibilities to explore. Ultimately, this may lead to more intelligent and confident identification and confirmation."

Other notable highlights in this release include - 

  • MS reverse search, mixture analysis
  • Fast property search
  • Significantly improved important accessibility features, including keyboard access to menus, audio narration for icons, and tooltips, in line with Wiley’s commitment to DE&I
  • Addition of property calculators that can be used for single or batch calculations (mass, elemental, isotopic, C-13 NMR prediction, baseline analysis, SPLASH ID)
  • Improved Windows Object Linking & Embedding (OLE) for in-place editing and integration with Microsoft Office to improve KnowItAll and ChemWindow's reporting and communication features
  • Links to OPSIN Name2Structure to convert a chemical or common name to a structure
  • Reintroduced reaction drawing and reaction file support for ChemWindow and KnowItAll
  • Overall quality review to ensure feature stability and improve user experience
  • Addition of new NMR and IR data to spectral collections

Wiley continues to advance research and discovery through its investment in technology-based solutions like KnowItAll and ChemWindow that provide vital interpretation tools for researchers and practitioners, who are enhancing productivity and making an impact in many application areas such as environmental, forensics, polymer, homeland security, and pharmaceutical laboratories.

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